C轴压力下ZnO晶体结构及电子性质的第一性原理研究 |
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引用本文: | 巩纪军,曾敏,秦明辉,赵红波,高兴森,熊予莹,刘俊明.C轴压力下ZnO晶体结构及电子性质的第一性原理研究[J].原子与分子物理学报,2013,30(6). |
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作者姓名: | 巩纪军 曾敏 秦明辉 赵红波 高兴森 熊予莹 刘俊明 |
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作者单位: | 华南师范大学 物理与电信工程学院 先进材料研究所,华南师范大学,华南师范大学,华南师范大学,华南师范大学,,南京大学固体微结构国家实验室 |
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摘 要: | 本文采用基于密度泛函理论(DFT)的第一性原理方法对ZnO晶体在c轴取向压力作用下的晶体结构、电子结构的变化进行了研究. 结果表明,当压力在0到6 GPa区间时,晶格参数呈线性变化,带隙随压力增大而增大,显示弹性应变特征;当压力从6 GPa增大到10 GPa的过程中,晶体结构有了较大变化,出现了介于常压下纤锌矿结构和等静压高压下NaCl结构之间的类石墨结构(Graphitelike structure). 伴随着这一结构相变,ZnO的晶格参数,能隙和态密度等电子结构出现了较大跃变.
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关 键 词: | 氧化锌 压力 电子结构 第一性原理 |
收稿时间: | 1/16/2012 6:00:45 PM |
修稿时间: | 2/4/2012 2:02:20 AM |
Structure and Electronic Properties of ZnO Crystal under C-axis Pressure by First Principles Study |
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Institution: | Institute for Advanced Materials, South China Normal University,,,,,, |
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Abstract: | In this article, the first-principles method based on the density functional theory (DFT) was employed to investigate the structural and electronic properties of ZnO under unixial pressure along c-axis. It was found that the properties of ZnO crystal are very sensitive to the applied pressures. When pressure increases from 0 to 6 GPa, both energy band gap and lattice parameters show nearly linearly changes against pressure. At higher pressures (6 GPa to 10 GPa), a graphitelike phase with a structure between Wurtzite and high pressure NaCl phase occurs. Accordingly, significant changes in crystal structures and energy band structures were also observed in association with this phase transition. |
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Keywords: | ZnO Pressure electronic structure first-principles |
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